(3S,4R)-4-(diethylamino)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol;hydrochloride

C15H23ClN2O4 — CID 13222942

IUPAC(3S,4R)-4-(diethylamino)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol;hydrochloride
SMILESCCN(CC)[C@@H]1c2cc([N+](=O)[O-])ccc2OC(C)(C)[C@H]1O.Cl
InChIInChI=1S/C15H22N2O4.ClH/c1-5-16(6-2)13-11-9-10(17(19)20)7-8-12(11)21-15(3,4)14(13)18;/h7-9,13-14,18H,5-6H2,1-4H3;1H/t13-,14+;/m1./s1
InChIKeyNUNFMRMESJVWPG-DFQHDRSWSA-N
MW330.81 g/mol
LogP2.93
Rot. Bonds4

About (3S,4R)-4-(diethylamino)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol;hydrochloride

(3S,4R)-4-(diethylamino)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol;hydrochloride (PubChem CID 13222942) has the molecular formula C15H23ClN2O4 and a molecular weight of 330.81 g/mol. Its IUPAC name is (3S,4R)-4-(diethylamino)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol;hydrochloride.

Molecular Properties

Compound Name(3S,4R)-4-(diethylamino)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol;hydrochloride
PubChem CID13222942
Molecular FormulaC15H23ClN2O4
Molecular Weight330.81 g/mol
Exact Mass330.13
IUPAC Name(3S,4R)-4-(diethylamino)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol;hydrochloride
SMILESCCN(CC)[C@@H]1c2cc([N+](=O)[O-])ccc2OC(C)(C)[C@H]1O.Cl
InChIInChI=1S/C15H22N2O4.ClH/c1-5-16(6-2)13-11-9-10(17(19)20)7-8-12(11)21-15(3,4)14(13)18;/h7-9,13-14,18H,5-6H2,1-4H3;1H/t13-,14+;/m1./s1
InChIKeyNUNFMRMESJVWPG-DFQHDRSWSA-N
XLogP2.93
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.81
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(diethylamino)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol;hydrochloride?
The IUPAC name of (3S,4R)-4-(diethylamino)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol;hydrochloride (CID 13222942) is (3S,4R)-4-(diethylamino)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol;hydrochloride.
What is the SMILES notation for (3S,4R)-4-(diethylamino)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol;hydrochloride?
The canonical SMILES for (3S,4R)-4-(diethylamino)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol;hydrochloride is CCN(CC)[C@@H]1c2cc([N+](=O)[O-])ccc2OC(C)(C)[C@H]1O.Cl.
What is the InChIKey of (3S,4R)-4-(diethylamino)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol;hydrochloride?
The InChIKey is NUNFMRMESJVWPG-DFQHDRSWSA-N. The full InChI is InChI=1S/C15H22N2O4.ClH/c1-5-16(6-2)13-11-9-10(17(19)20)7-8-12(11)21-15(3,4)14(13)18;/h7-9,13-14,18H,5-6H2,1-4H3;1H/t13-,14+;/m1./s1.
What are the key properties of (3S,4R)-4-(diethylamino)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol;hydrochloride?
(3S,4R)-4-(diethylamino)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol;hydrochloride has a molecular weight of 330.81 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(diethylamino)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol;hydrochloride is sourced from PubChem (CID 13222942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).